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atom_style atomic
units metal
dimension 3
boundary p p p
read_data ./data.graphene
mass 1 12.01 ##Carbon
### Optimized Tersoff for Carbon: Lindsay and Broido PRB 81, 205441 (2010)
pair_style tersoff
pair_coeff * * C.opt.tersoff C(O)
variable T equal 300
variable V equal vol
variable Lx equal xhi-xlo
variable Ly equal yhi-ylo
print "Lx = ${Lx} A"
print "Ly = ${Ly} A"
print "Volume simulation box = $V A^(3)"
variable Volume equal v_Lx*v_Ly*3.35
print "Volume = Lx*Ly*3.35A = ${Volume} A^(3)"
velocity all create $T 345352 mom yes rot yes dist gaussian
timestep 0.001 # 0.001 picosecond = 1 femtosecond
thermo 1000
thermo_style custom step temp pe etotal press pxx pyy pzz
# --------------- i-PI interface -----------------
fix 1 all ipi graphene 31415 unix # UNIX socket
#fix 1 all ipi localhost 31415 # Internet socket
run 5000000
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